data_A1IAQ
# 
_chem_comp.id                                    A1IAQ 
_chem_comp.name                                  "2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-05-09 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        141.171 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAQ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9F64 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1IAQ OHD O1  O 0 1 N N N N N N 18.302 9.177 8.338 3.453  -0.046 0.137  OHD A1IAQ 1  
A1IAQ CB6 C1  C 0 1 N N N N N N 19.186 8.074 8.509 2.084  -0.028 0.547  CB6 A1IAQ 2  
A1IAQ CB5 C2  C 0 1 N N N N N N 19.109 7.130 7.310 1.182  -0.014 -0.689 CB5 A1IAQ 3  
A1IAQ NC1 N1  N 0 1 Y N N N N N 17.753 6.555 7.141 -0.222 0.005  -0.270 NC1 A1IAQ 4  
A1IAQ CC3 C3  C 0 1 Y N N N N N 17.329 5.417 7.675 -0.982 1.111  -0.036 CC3 A1IAQ 5  
A1IAQ CA5 C4  C 0 1 N N N N N N 18.161 4.501 8.564 -0.519 2.539  -0.166 CA5 A1IAQ 6  
A1IAQ NC4 N2  N 0 1 Y N N N N N 16.064 5.188 7.345 -2.177 0.728  0.319  NC4 A1IAQ 7  
A1IAQ CC5 C5  C 0 1 Y N N N N N 15.718 6.191 6.558 -2.232 -0.613 0.327  CC5 A1IAQ 8  
A1IAQ CC2 C6  C 0 1 Y N N N N N 16.731 7.041 6.445 -1.019 -1.086 -0.044 CC2 A1IAQ 9  
A1IAQ NO  N3  N 0 1 N N N N N N 16.807 8.180 5.775 -0.649 -2.427 -0.164 NO  A1IAQ 10 
A1IAQ H1  H1  H 0 1 N N N N N N 18.363 9.752 9.092 4.082  -0.056 0.871  H1  A1IAQ 11 
A1IAQ H2  H2  H 0 1 N N N N N N 18.906 7.525 9.420 1.870  -0.916 1.142  H2  A1IAQ 12 
A1IAQ H3  H3  H 0 1 N N N N N N 20.216 8.448 8.608 1.895  0.864  1.145  H3  A1IAQ 13 
A1IAQ H4  H4  H 0 1 N N N N N N 19.827 6.309 7.458 1.395  0.875  -1.284 H4  A1IAQ 14 
A1IAQ H5  H5  H 0 1 N N N N N N 19.373 7.689 6.400 1.370  -0.905 -1.287 H5  A1IAQ 15 
A1IAQ H6  H6  H 0 1 N N N N N N 17.551 3.641 8.877 -0.701 2.889  -1.182 H6  A1IAQ 16 
A1IAQ H7  H7  H 0 1 N N N N N N 19.038 4.144 8.004 -1.068 3.164  0.538  H7  A1IAQ 17 
A1IAQ H8  H8  H 0 1 N N N N N N 18.495 5.057 9.453 0.548  2.596  0.052  H8  A1IAQ 18 
A1IAQ H9  H9  H 0 1 N N N N N N 14.756 6.302 6.079 -3.095 -1.210 0.581  H9  A1IAQ 19 
A1IAQ H10 H10 H 0 1 N N N N N N 17.716 8.579 5.897 -1.293 -3.126 0.027  H10 A1IAQ 20 
A1IAQ H11 H11 H 0 1 N N N N N N 16.647 8.006 4.803 0.252  -2.658 -0.439 H11 A1IAQ 21 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1IAQ NO  CC2 SING N N 1  
A1IAQ CC2 CC5 DOUB Y N 2  
A1IAQ CC2 NC1 SING Y N 3  
A1IAQ CC5 NC4 SING Y N 4  
A1IAQ NC1 CB5 SING N N 5  
A1IAQ NC1 CC3 SING Y N 6  
A1IAQ CB5 CB6 SING N N 7  
A1IAQ NC4 CC3 DOUB Y N 8  
A1IAQ CC3 CA5 SING N N 9  
A1IAQ OHD CB6 SING N N 10 
A1IAQ OHD H1  SING N N 11 
A1IAQ CB6 H2  SING N N 12 
A1IAQ CB6 H3  SING N N 13 
A1IAQ CB5 H4  SING N N 14 
A1IAQ CB5 H5  SING N N 15 
A1IAQ CA5 H6  SING N N 16 
A1IAQ CA5 H7  SING N N 17 
A1IAQ CA5 H8  SING N N 18 
A1IAQ CC5 H9  SING N N 19 
A1IAQ NO  H10 SING N N 20 
A1IAQ NO  H11 SING N N 21 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1IAQ InChI            InChI                1.06  "InChI=1S/C6H11N3O/c1-5-8-4-6(7)9(5)2-3-10/h4,10H,2-3,7H2,1H3" 
A1IAQ InChIKey         InChI                1.06  QIXFXNMDRJRTIJ-UHFFFAOYSA-N                                    
A1IAQ SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(N)n1CCO"                                               
A1IAQ SMILES           CACTVS               3.385 "Cc1ncc(N)n1CCO"                                               
A1IAQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ncc(n1CCO)N"                                               
A1IAQ SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ncc(n1CCO)N"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1IAQ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-(5-azanyl-2-methyl-imidazol-1-yl)ethanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAQ "Create component" 2024-05-08 PDBE 
A1IAQ "Modify PCM"       2024-09-27 PDBE 
A1IAQ "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IAQ 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CC5 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
